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Suppressed Lattice Disorder for Large Emission Enhancement and Structural Robustness in Hybrid Lead Iodide Perovskite Discovered by High‐Pressure Isotope Effect
Author(s) -
Kong Lingping,
Gong Jue,
Hu Qingyang,
Capitani Francesco,
Celeste Anna,
Hattori Takanori,
SanoFurukawa Asami,
Li Nana,
Yang Wenge,
Liu Gang,
Mao Hokwang
Publication year - 2021
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.202009131
Subject(s) - materials science , formamidinium , iodide , photoluminescence , perovskite (structure) , chemical physics , halide , planarity testing , hydrostatic pressure , nanotechnology , chemical engineering , optoelectronics , inorganic chemistry , crystallography , chemistry , thermodynamics , physics , engineering
The soft nature of organic–inorganic halide perovskites renders their lattice particularly tunable to external stimuli such as pressure, undoubtedly offering an effective way to modify their structure for extraordinary optoelectronic properties. Here, using the methylammonium lead iodide as a representative exploratory platform, it is observed that the pressure‐driven lattice disorder can be significantly suppressed via hydrogen isotope effect, which is crucial for better optical and mechanical properties previously unattainable. By a comprehensive in situ neutron/synchrotron‐based analysis and optical characterizations, a remarkable photoluminescence (PL) enhancement by threefold is convinced in deuterated CD 3 ND 3 PbI 3 , which also shows much greater structural robustness with retainable PL after high peak‐pressure compression–decompression cycle. With the first‐principles calculations, an atomic level understanding of the strong correlation among the organic sublattice and lead iodide octahedral framework and structural photonics is proposed, where the less dynamic CD 3 ND 3 + cations are vital to maintain the long‐range crystalline order through steric and Coulombic interactions. These results also show that CD 3 ND 3 PbI 3 ‐based solar cell has comparable photovoltaic performance as CH 3 NH 3 PbI 3 ‐based device but exhibits considerably slower degradation behavior, thus representing a paradigm by suggesting isotope‐functionalized perovskite materials for better materials‐by‐design and more stable photovoltaic application.